N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

About N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (PubChem CID 90605276) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.

Molecular Properties

Compound Name	N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
PubChem CID	90605276
Molecular Formula	C22H25N3O5
Molecular Weight	411.46 g/mol
Exact Mass	411.18
IUPAC Name	N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILES	CC1C(=O)N2CCCc3cc(NC(=O)C(=O)NCC(C)(O)Cc4ccco4)cc1c32
InChI	InChI=1S/C22H25N3O5/c1-13-17-10-15(9-14-5-3-7-25(18(14)17)21(13)28)24-20(27)19(26)23-12-22(2,29)11-16-6-4-8-30-16/h4,6,8-10,13,29H,3,5,7,11-12H2,1-2H3,(H,23,26)(H,24,27)
InChIKey	RZSRBRFHTVVHRG-UHFFFAOYSA-N
XLogP	1.72
TPSA	111.88 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?

The IUPAC name of N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (CID 90605276) is N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.

What is the SMILES notation for N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?

The canonical SMILES for N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is CC1C(=O)N2CCCc3cc(NC(=O)C(=O)NCC(C)(O)Cc4ccco4)cc1c32.

What is the InChIKey of N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?

The InChIKey is RZSRBRFHTVVHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-13-17-10-15(9-14-5-3-7-25(18(14)17)21(13)28)24-20(27)19(26)23-12-22(2,29)11-16-6-4-8-30-16/h4,6,8-10,13,29H,3,5,7,11-12H2,1-2H3,(H,23,26)(H,24,27).

What are the key properties of N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?

N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide has a molecular weight of 411.46 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is sourced from PubChem (CID 90605276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).